USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -124:sc= 0.128 (180deg=-0.0594) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0373 (180deg=-0.485) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -3.33! C(o=-3.3!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.692 -0.341 4.723 1.00 0.67 N ATOM 2 CA LYS A 1 -13.033 -0.992 3.556 1.00 0.47 C ATOM 3 C LYS A 1 -11.679 -1.559 3.987 1.00 0.39 C ATOM 4 O LYS A 1 -11.329 -1.542 5.150 1.00 0.49 O ATOM 5 CB LYS A 1 -12.825 0.039 2.446 1.00 0.51 C ATOM 6 CG LYS A 1 -14.165 0.343 1.773 1.00 0.67 C ATOM 7 CD LYS A 1 -13.945 1.315 0.613 1.00 1.46 C ATOM 8 CE LYS A 1 -15.239 1.451 -0.192 1.00 1.94 C ATOM 9 NZ LYS A 1 -16.344 1.879 0.712 1.00 2.80 N ATOM 0 H1 LYS A 1 -14.631 -0.763 4.872 1.00 0.67 H new ATOM 0 H2 LYS A 1 -13.110 -0.482 5.573 1.00 0.67 H new ATOM 0 H3 LYS A 1 -13.796 0.677 4.540 1.00 0.67 H new ATOM 0 HA LYS A 1 -13.664 -1.800 3.186 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -12.398 0.953 2.859 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -12.115 -0.340 1.711 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -14.618 -0.579 1.408 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -14.858 0.774 2.496 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -13.637 2.289 0.994 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -13.141 0.955 -0.029 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -15.107 2.179 -0.992 1.00 1.94 H new ATOM 0 HE3 LYS A 1 -15.488 0.500 -0.664 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -17.134 2.246 0.144 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -16.669 1.065 1.272 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -16.001 2.624 1.351 1.00 2.80 H new ATOM 25 N VAL A 2 -10.912 -2.059 3.056 1.00 0.27 N ATOM 26 CA VAL A 2 -9.581 -2.621 3.411 1.00 0.27 C ATOM 27 C VAL A 2 -8.714 -2.692 2.154 1.00 0.25 C ATOM 28 O VAL A 2 -7.782 -3.465 2.068 1.00 0.33 O ATOM 29 CB VAL A 2 -9.761 -4.020 4.012 1.00 0.39 C ATOM 30 CG1 VAL A 2 -10.132 -5.014 2.907 1.00 1.27 C ATOM 31 CG2 VAL A 2 -8.458 -4.469 4.686 1.00 1.44 C ATOM 0 H VAL A 2 -11.151 -2.102 2.065 1.00 0.27 H new ATOM 0 HA VAL A 2 -9.092 -1.982 4.146 1.00 0.27 H new ATOM 0 HB VAL A 2 -10.559 -3.988 4.754 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -10.259 -6.007 3.338 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -11.063 -4.702 2.434 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -9.338 -5.041 2.161 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -8.592 -5.464 5.111 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -7.657 -4.495 3.948 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -8.198 -3.768 5.479 1.00 1.44 H new ATOM 41 N GLY A 3 -9.012 -1.874 1.185 1.00 0.21 N ATOM 42 CA GLY A 3 -8.211 -1.861 -0.071 1.00 0.27 C ATOM 43 C GLY A 3 -7.865 -0.413 -0.385 1.00 0.28 C ATOM 44 O GLY A 3 -7.696 -0.031 -1.527 1.00 0.37 O ATOM 0 H GLY A 3 -9.784 -1.207 1.209 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -7.304 -2.454 0.048 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -8.777 -2.305 -0.890 1.00 0.27 H new ATOM 48 N PHE A 4 -7.768 0.398 0.634 1.00 0.22 N ATOM 49 CA PHE A 4 -7.443 1.835 0.426 1.00 0.30 C ATOM 50 C PHE A 4 -6.368 2.245 1.431 1.00 0.28 C ATOM 51 O PHE A 4 -6.270 3.388 1.830 1.00 0.35 O ATOM 52 CB PHE A 4 -8.708 2.667 0.649 1.00 0.34 C ATOM 53 CG PHE A 4 -9.060 2.676 2.118 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.729 1.585 2.686 1.00 1.38 C ATOM 55 CD2 PHE A 4 -8.718 3.777 2.913 1.00 0.97 C ATOM 56 CE1 PHE A 4 -10.054 1.592 4.046 1.00 1.50 C ATOM 57 CE2 PHE A 4 -9.045 3.787 4.274 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.713 2.694 4.841 1.00 0.57 C ATOM 0 H PHE A 4 -7.901 0.123 1.607 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.076 2.000 -0.587 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.551 3.686 0.297 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.534 2.253 0.070 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.994 0.737 2.073 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -8.202 4.619 2.476 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -10.568 0.748 4.483 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -8.782 4.637 4.887 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.965 2.701 5.891 1.00 0.57 H new ATOM 68 N PHE A 5 -5.557 1.309 1.837 1.00 0.25 N ATOM 69 CA PHE A 5 -4.476 1.607 2.807 1.00 0.29 C ATOM 70 C PHE A 5 -3.261 0.814 2.378 1.00 0.32 C ATOM 71 O PHE A 5 -2.138 1.263 2.438 1.00 0.49 O ATOM 72 CB PHE A 5 -4.915 1.177 4.207 1.00 0.30 C ATOM 73 CG PHE A 5 -4.564 -0.268 4.451 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.293 -0.603 4.925 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.513 -1.268 4.213 1.00 0.86 C ATOM 76 CE1 PHE A 5 -2.967 -1.943 5.164 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.189 -2.607 4.454 1.00 0.95 C ATOM 78 CZ PHE A 5 -3.917 -2.946 4.929 1.00 0.60 C ATOM 0 H PHE A 5 -5.601 0.337 1.531 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.250 2.673 2.830 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.432 1.806 4.955 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.990 1.320 4.317 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.563 0.172 5.107 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.494 -1.007 3.844 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -1.985 -2.204 5.529 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -5.921 -3.380 4.273 1.00 0.95 H new ATOM 0 HZ PHE A 5 -3.668 -3.980 5.114 1.00 0.60 H new ATOM 88 N LYS A 6 -3.513 -0.366 1.922 1.00 0.26 N ATOM 89 CA LYS A 6 -2.443 -1.248 1.445 1.00 0.28 C ATOM 90 C LYS A 6 -2.056 -0.792 0.038 1.00 0.26 C ATOM 91 O LYS A 6 -1.491 -1.532 -0.741 1.00 0.31 O ATOM 92 CB LYS A 6 -3.016 -2.656 1.411 1.00 0.32 C ATOM 93 CG LYS A 6 -1.973 -3.645 0.886 1.00 0.41 C ATOM 94 CD LYS A 6 -2.361 -5.075 1.282 1.00 0.42 C ATOM 95 CE LYS A 6 -2.302 -5.239 2.807 1.00 1.18 C ATOM 96 NZ LYS A 6 -1.646 -6.536 3.140 1.00 1.84 N ATOM 0 H LYS A 6 -4.449 -0.766 1.860 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.560 -1.221 2.084 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.334 -2.950 2.411 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.901 -2.680 0.775 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.899 -3.567 -0.199 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.991 -3.400 1.291 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.366 -5.299 0.924 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.687 -5.787 0.806 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -1.747 -4.413 3.252 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.308 -5.209 3.226 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -1.605 -6.649 4.173 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -2.194 -7.318 2.728 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -0.681 -6.547 2.752 1.00 1.84 H new ATOM 110 N ARG A 7 -2.397 0.427 -0.300 1.00 0.23 N ATOM 111 CA ARG A 7 -2.101 0.942 -1.668 1.00 0.22 C ATOM 112 C ARG A 7 -1.424 2.302 -1.604 1.00 0.17 C ATOM 113 O ARG A 7 -0.336 2.497 -2.098 1.00 0.15 O ATOM 114 CB ARG A 7 -3.418 1.118 -2.421 1.00 0.25 C ATOM 115 CG ARG A 7 -4.345 -0.062 -2.146 1.00 0.75 C ATOM 116 CD ARG A 7 -3.921 -1.222 -3.028 1.00 0.27 C ATOM 117 NE ARG A 7 -4.126 -0.818 -4.443 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.628 -1.539 -5.411 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.966 -2.631 -5.139 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.794 -1.169 -6.652 1.00 2.18 N ATOM 0 H ARG A 7 -2.869 1.088 0.317 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.442 0.231 -2.167 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.899 2.047 -2.114 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.226 1.197 -3.491 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.294 -0.347 -1.095 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.379 0.213 -2.352 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.875 -1.474 -2.851 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.507 -2.112 -2.796 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.658 0.025 -4.659 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.838 -2.921 -4.170 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.577 -3.194 -5.896 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.313 -0.317 -6.865 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.405 -1.732 -7.408 1.00 2.18 H new ATOM 134 N ASN A 8 -2.106 3.252 -1.057 1.00 0.18 N ATOM 135 CA ASN A 8 -1.582 4.639 -1.006 1.00 0.17 C ATOM 136 C ASN A 8 -0.516 4.825 0.074 1.00 0.15 C ATOM 137 O ASN A 8 0.390 5.622 -0.070 1.00 0.15 O ATOM 138 CB ASN A 8 -2.755 5.559 -0.696 1.00 0.20 C ATOM 139 CG ASN A 8 -3.672 4.886 0.325 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.295 4.693 1.464 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.867 4.518 -0.038 1.00 0.53 N ATOM 0 H ASN A 8 -3.025 3.128 -0.632 1.00 0.18 H new ATOM 0 HA ASN A 8 -1.115 4.868 -1.964 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.392 6.509 -0.305 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.309 5.780 -1.608 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.488 4.067 0.634 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.182 4.681 -0.994 1.00 0.53 H new ATOM 148 N ARG A 9 -0.640 4.146 1.163 1.00 0.16 N ATOM 149 CA ARG A 9 0.335 4.330 2.272 1.00 0.17 C ATOM 150 C ARG A 9 1.682 3.627 1.993 1.00 0.16 C ATOM 151 O ARG A 9 2.718 4.256 2.062 1.00 0.20 O ATOM 152 CB ARG A 9 -0.290 3.784 3.558 1.00 0.22 C ATOM 153 CG ARG A 9 -0.669 4.938 4.490 1.00 0.31 C ATOM 154 CD ARG A 9 -1.941 5.605 3.970 1.00 0.88 C ATOM 155 NE ARG A 9 -3.089 4.671 4.138 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.312 5.119 4.048 1.00 1.73 C ATOM 157 NH1 ARG A 9 -4.527 6.384 3.814 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.318 4.301 4.193 1.00 2.08 N ATOM 0 H ARG A 9 -1.377 3.464 1.342 1.00 0.16 H new ATOM 0 HA ARG A 9 0.553 5.394 2.369 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.175 3.193 3.319 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.413 3.118 4.059 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -0.826 4.567 5.503 1.00 0.31 H new ATOM 0 HG3 ARG A 9 0.143 5.664 4.539 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -2.128 6.531 4.513 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.823 5.870 2.919 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.920 3.682 4.323 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.740 7.023 3.701 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.482 6.734 3.744 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.149 3.312 4.377 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.274 4.650 4.123 1.00 2.08 H new ATOM 172 N PRO A 10 1.636 2.351 1.704 1.00 0.16 N ATOM 173 CA PRO A 10 2.848 1.553 1.435 1.00 0.17 C ATOM 174 C PRO A 10 3.840 2.311 0.535 1.00 0.17 C ATOM 175 O PRO A 10 4.981 2.479 0.917 1.00 0.20 O ATOM 176 CB PRO A 10 2.326 0.256 0.793 1.00 0.21 C ATOM 177 CG PRO A 10 0.773 0.308 0.861 1.00 0.24 C ATOM 178 CD PRO A 10 0.385 1.601 1.606 1.00 0.23 C ATOM 0 HA PRO A 10 3.418 1.343 2.340 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.664 0.174 -0.240 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.706 -0.617 1.323 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.345 0.300 -0.141 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.382 -0.566 1.382 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.373 2.162 1.060 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.027 1.384 2.592 1.00 0.23 H new ATOM 186 N PRO A 11 3.405 2.774 -0.618 1.00 0.16 N ATOM 187 CA PRO A 11 4.297 3.530 -1.511 1.00 0.21 C ATOM 188 C PRO A 11 4.845 4.723 -0.749 1.00 0.22 C ATOM 189 O PRO A 11 5.996 4.778 -0.366 1.00 0.26 O ATOM 190 CB PRO A 11 3.398 4.005 -2.660 1.00 0.25 C ATOM 191 CG PRO A 11 1.969 3.480 -2.387 1.00 0.20 C ATOM 192 CD PRO A 11 2.028 2.605 -1.124 1.00 0.15 C ATOM 0 HA PRO A 11 5.139 2.941 -1.876 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.400 5.093 -2.722 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.767 3.630 -3.615 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.277 4.310 -2.246 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.605 2.902 -3.236 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.292 2.924 -0.386 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.816 1.561 -1.355 1.00 0.15 H new ATOM 200 N LEU A 12 3.992 5.666 -0.518 1.00 0.21 N ATOM 201 CA LEU A 12 4.375 6.883 0.232 1.00 0.25 C ATOM 202 C LEU A 12 5.233 6.484 1.438 1.00 0.25 C ATOM 203 O LEU A 12 6.441 6.400 1.347 1.00 0.35 O ATOM 204 CB LEU A 12 3.081 7.561 0.684 1.00 0.27 C ATOM 205 CG LEU A 12 3.357 9.003 1.142 1.00 0.36 C ATOM 206 CD1 LEU A 12 2.100 9.853 0.939 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.736 9.019 2.627 1.00 0.55 C ATOM 0 H LEU A 12 3.019 5.645 -0.825 1.00 0.21 H new ATOM 0 HA LEU A 12 4.959 7.567 -0.384 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.361 7.565 -0.134 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.633 6.994 1.500 1.00 0.27 H new ATOM 0 HG LEU A 12 4.180 9.409 0.554 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.296 10.875 1.264 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.828 9.853 -0.116 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.281 9.437 1.525 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.930 10.044 2.942 1.00 0.55 H new ATOM 0 HD22 LEU A 12 2.917 8.607 3.216 1.00 0.55 H new ATOM 0 HD23 LEU A 12 4.632 8.417 2.780 1.00 0.55 H new ATOM 219 N GLU A 13 4.623 6.230 2.564 1.00 0.25 N ATOM 220 CA GLU A 13 5.400 5.830 3.763 1.00 0.28 C ATOM 221 C GLU A 13 5.386 4.308 3.887 1.00 0.26 C ATOM 222 O GLU A 13 4.527 3.642 3.346 1.00 0.25 O ATOM 223 CB GLU A 13 4.749 6.445 5.003 1.00 0.33 C ATOM 224 CG GLU A 13 3.542 5.606 5.436 1.00 0.52 C ATOM 225 CD GLU A 13 2.646 6.435 6.359 1.00 0.68 C ATOM 226 OE1 GLU A 13 3.012 6.605 7.510 1.00 1.33 O ATOM 227 OE2 GLU A 13 1.609 6.885 5.899 1.00 1.29 O ATOM 0 H GLU A 13 3.614 6.284 2.702 1.00 0.25 H new ATOM 0 HA GLU A 13 6.429 6.179 3.673 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.474 6.499 5.815 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.434 7.466 4.789 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.979 5.282 4.561 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.878 4.706 5.951 1.00 0.52 H new ATOM 234 N GLU A 14 6.309 3.747 4.614 1.00 0.31 N ATOM 235 CA GLU A 14 6.308 2.273 4.775 1.00 0.36 C ATOM 236 C GLU A 14 5.292 1.920 5.861 1.00 0.31 C ATOM 237 O GLU A 14 5.646 1.605 6.980 1.00 0.30 O ATOM 238 CB GLU A 14 7.705 1.801 5.192 1.00 0.47 C ATOM 239 CG GLU A 14 8.415 2.911 5.971 1.00 1.42 C ATOM 240 CD GLU A 14 9.609 2.323 6.726 1.00 2.33 C ATOM 241 OE1 GLU A 14 10.070 1.265 6.332 1.00 2.94 O ATOM 242 OE2 GLU A 14 10.043 2.942 7.684 1.00 2.99 O ATOM 0 H GLU A 14 7.057 4.242 5.099 1.00 0.31 H new ATOM 0 HA GLU A 14 6.042 1.785 3.837 1.00 0.36 H new ATOM 0 HB2 GLU A 14 7.628 0.904 5.807 1.00 0.47 H new ATOM 0 HB3 GLU A 14 8.287 1.533 4.310 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.752 3.691 5.288 1.00 1.42 H new ATOM 0 HG3 GLU A 14 7.723 3.378 6.672 1.00 1.42 H new ATOM 249 N ASP A 15 4.026 1.988 5.543 1.00 0.36 N ATOM 250 CA ASP A 15 2.984 1.678 6.554 1.00 0.46 C ATOM 251 C ASP A 15 2.616 0.192 6.484 1.00 0.57 C ATOM 252 O ASP A 15 3.058 -0.607 7.285 1.00 0.88 O ATOM 253 CB ASP A 15 1.748 2.538 6.263 1.00 0.54 C ATOM 254 CG ASP A 15 1.193 3.115 7.569 1.00 0.81 C ATOM 255 OD1 ASP A 15 1.963 3.710 8.304 1.00 1.16 O ATOM 256 OD2 ASP A 15 0.009 2.951 7.809 1.00 1.65 O ATOM 0 H ASP A 15 3.672 2.246 4.622 1.00 0.36 H new ATOM 0 HA ASP A 15 3.359 1.896 7.554 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.010 3.347 5.581 1.00 0.54 H new ATOM 0 HB3 ASP A 15 0.985 1.937 5.768 1.00 0.54 H new ATOM 261 N ASP A 16 1.804 -0.179 5.534 1.00 0.46 N ATOM 262 CA ASP A 16 1.394 -1.602 5.411 1.00 0.60 C ATOM 263 C ASP A 16 2.626 -2.502 5.424 1.00 0.77 C ATOM 264 O ASP A 16 3.740 -2.061 5.222 1.00 0.82 O ATOM 265 CB ASP A 16 0.632 -1.805 4.103 1.00 0.62 C ATOM 266 CG ASP A 16 0.531 -3.299 3.787 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.107 -4.042 4.657 1.00 1.29 O ATOM 268 OD2 ASP A 16 0.881 -3.675 2.680 1.00 1.51 O ATOM 0 H ASP A 16 1.405 0.447 4.834 1.00 0.46 H new ATOM 0 HA ASP A 16 0.751 -1.860 6.253 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.365 -1.373 4.182 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.141 -1.286 3.291 1.00 0.62 H new ATOM 273 N GLU A 17 2.423 -3.763 5.659 1.00 0.96 N ATOM 274 CA GLU A 17 3.564 -4.716 5.687 1.00 1.28 C ATOM 275 C GLU A 17 4.130 -4.866 4.271 1.00 1.40 C ATOM 276 O GLU A 17 3.694 -5.702 3.505 1.00 1.56 O ATOM 277 CB GLU A 17 3.069 -6.074 6.197 1.00 1.58 C ATOM 278 CG GLU A 17 3.276 -6.165 7.711 1.00 2.01 C ATOM 279 CD GLU A 17 2.696 -7.485 8.226 1.00 2.65 C ATOM 280 OE1 GLU A 17 2.784 -8.468 7.509 1.00 3.00 O ATOM 281 OE2 GLU A 17 2.176 -7.489 9.330 1.00 3.37 O ATOM 0 H GLU A 17 1.509 -4.180 5.835 1.00 0.96 H new ATOM 0 HA GLU A 17 4.346 -4.344 6.349 1.00 1.28 H new ATOM 0 HB2 GLU A 17 2.013 -6.200 5.957 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.608 -6.879 5.698 1.00 1.58 H new ATOM 0 HG2 GLU A 17 4.338 -6.105 7.948 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.791 -5.324 8.207 1.00 2.01 H new ATOM 288 N GLU A 18 5.097 -4.064 3.919 1.00 1.72 N ATOM 289 CA GLU A 18 5.690 -4.155 2.562 1.00 2.04 C ATOM 290 C GLU A 18 5.973 -5.617 2.218 1.00 2.18 C ATOM 291 O GLU A 18 5.231 -6.251 1.495 1.00 2.34 O ATOM 292 CB GLU A 18 6.999 -3.366 2.538 1.00 2.61 C ATOM 293 CG GLU A 18 6.735 -1.924 2.974 1.00 3.01 C ATOM 294 CD GLU A 18 8.011 -1.097 2.806 1.00 3.74 C ATOM 295 OE1 GLU A 18 9.074 -1.617 3.104 1.00 4.30 O ATOM 296 OE2 GLU A 18 7.904 0.041 2.381 1.00 4.16 O ATOM 0 H GLU A 18 5.502 -3.346 4.520 1.00 1.72 H new ATOM 0 HA GLU A 18 4.994 -3.744 1.831 1.00 2.04 H new ATOM 0 HB2 GLU A 18 7.728 -3.830 3.203 1.00 2.61 H new ATOM 0 HB3 GLU A 18 7.427 -3.381 1.536 1.00 2.61 H new ATOM 0 HG2 GLU A 18 5.930 -1.495 2.378 1.00 3.01 H new ATOM 0 HG3 GLU A 18 6.409 -1.901 4.014 1.00 3.01 H new ATOM 303 N GLY A 19 7.049 -6.152 2.726 1.00 2.51 N ATOM 304 CA GLY A 19 7.400 -7.571 2.428 1.00 3.05 C ATOM 305 C GLY A 19 8.906 -7.656 2.199 1.00 3.68 C ATOM 306 O GLY A 19 9.463 -8.721 2.016 1.00 4.25 O ATOM 0 H GLY A 19 7.704 -5.665 3.338 1.00 2.51 H new ATOM 0 HA2 GLY A 19 7.105 -8.217 3.255 1.00 3.05 H new ATOM 0 HA3 GLY A 19 6.862 -7.918 1.546 1.00 3.05 H new ATOM 310 N GLU A 20 9.564 -6.530 2.211 1.00 3.78 N ATOM 311 CA GLU A 20 11.036 -6.504 1.999 1.00 4.49 C ATOM 312 C GLU A 20 11.687 -7.651 2.781 1.00 5.04 C ATOM 313 O GLU A 20 11.363 -7.806 3.947 1.00 5.21 O ATOM 314 CB GLU A 20 11.576 -5.156 2.491 1.00 4.64 C ATOM 315 CG GLU A 20 13.073 -5.267 2.815 1.00 5.45 C ATOM 316 CD GLU A 20 13.256 -5.780 4.246 1.00 5.91 C ATOM 317 OE1 GLU A 20 12.618 -5.241 5.135 1.00 6.35 O ATOM 318 OE2 GLU A 20 14.031 -6.705 4.427 1.00 6.11 O ATOM 319 OXT GLU A 20 12.496 -8.354 2.199 1.00 5.55 O ATOM 0 H GLU A 20 9.137 -5.616 2.361 1.00 3.78 H new ATOM 0 HA GLU A 20 11.267 -6.628 0.941 1.00 4.49 H new ATOM 0 HB2 GLU A 20 11.418 -4.393 1.729 1.00 4.64 H new ATOM 0 HB3 GLU A 20 11.028 -4.839 3.378 1.00 4.64 H new ATOM 0 HG2 GLU A 20 13.558 -5.944 2.111 1.00 5.45 H new ATOM 0 HG3 GLU A 20 13.552 -4.294 2.703 1.00 5.45 H new TER 326 GLU A 20